N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 516404
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)n(ccc1)C
• Canonical SMILES: CN(C(=O)c1cccn1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H16N4O2/c1-19-9-3-4-15(19)16(21)20(2)11-13-10-14(18-22-13)12-5-7-17-8-6-12/h3-10H,11H2,1-2H3
• InChIKey: RKLAUKRIWVRKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3144288
• LogD (pH = 7.4): 1.3191617
• Log P: 1.3192225
• 摩尔折射率: 83.0022 cm^3
• 极化性: 31.944927 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.74
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4